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Obernikhina Nataliya V. Kachaeva Maryna V. Kachkovsky Oleksiy D. Brovarets Volodymyr S. 《Chemistry of Heterocyclic Compounds》2022,58(8-9):412-420
Chemistry of Heterocyclic Compounds - For the estimation of the biological affinity of nitrogen-containing π-conjugated heterocyclic systems toward amino acid residues in proteins, the... 相似文献
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Kovalishyn Vasyl Zyabrev Volodymyr Kachaeva Maryna Ziabrev Kostiantyn Keith Kathy Harden Emma Hartline Caroll James Scott H. Brovarets Volodymyr 《Journal of computer-aided molecular design》2021,35(12):1177-1187
Journal of Computer-Aided Molecular Design - The problem of designing new antiviral drugs against Human Cytomegalovirus (HCMV) was addressed using the Online Chemical Modeling Environment (OCHEM).... 相似文献
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S.?A.?Chumachenko M.?V.?Kachaeva O.?V.?Shablykin E.?B.?Rusanov V.?S.?BrovaretsEmail author 《Russian Journal of General Chemistry》2017,87(5):985-990
Novel derivatives of 3,3-dichloroprop-2-enenitrile containing methylurea or phenylurea fragments have been synthesized. The obtained N-(2,2-dichloro-1-cyanoethenyl)-N′-methyl(phenyl)ureas undergo intramolecular cyclization in the presence of triethylamine to form 4-(dichloromethylidene)-5-imino-1-methyl (phenyl)imidazolidin-2-ones. Reactions of N-(2,2-dichloro-1-cyanoethenyl)-N′-methylurea with aliphatic amines have afforded 4-(alkylamino)-4-(dichloromethyl)-5-imino-1-methylimidazolidin-2-ones. 相似文献
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Maryna V. Kachaeva Diana M. Hodyna Nataliya V. Obernikhina Stepan G. Pilyo Yulia S. Kovalenko Volodymyr M. Prokopenko Oleksiy D. Kachkovsky Volodymyr S. Brovarets 《Journal of heterocyclic chemistry》2019,56(11):3122-3134
A series of new 1,3‐oxazole derivatives, containing in position 5 both donor and acceptor substituents were synthesized. These substances were considered as potentially active anticancer pharmacophores in the human tumor cell line panel derived from nine cancer types, including lung, colon, melanoma, renal, ovarian, brain, leukemia, breast, and prostate. Primary in vitro one‐dose anticancer screening was shown that compounds with acceptor substituents (such as –C(O)OMe, –CN) in the position 5 inhibit the growth of most cell lines, and compounds with donor substituents (such as –NHR, ?SR) in the position 5 do not practically inhibit the growth of cancer cell lines. It can be assumed that the pharmacological activity of 1,3‐oxazole derivatives depends on donor/acceptor nature of the substituents in position 5. It was proposed to evaluate the donor/acceptor ability of 1,3‐oxazole derivatives using the special parameter φ0, which takes into account the relative position of the boundary levels (HOMO end LUMO). The quantum‐chemical modeling was performed; the special parameter φ0 for 1,3‐oxazole derivatives correlates with the experimental results. Quantum‐chemical calculations of the special parameter φ0 allow modeling the pharmacological activity of 1,3‐oxazole derivatives by introducing donor or acceptor substituents at position 2 or 5. This work may be useful for chemists to develop a target synthesis of potential biologically active compounds. 相似文献
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